5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl benzoate

• ChemBase ID: 191572
• Molecular Formular: C24H20O4
• Molecular Mass: 372.4132
• Monoisotopic Mass: 372.13615912
• SMILES: c1(c(C(=O)/C=C/c2ccc(cc2)C)ccc(c1)OC)OC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OC(=O)c1ccccc1)C(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C24H20O4/c1-17-8-10-18(11-9-17)12-15-22(25)21-14-13-20(27-2)16-23(21)28-24(26)19-6-4-3-5-7-19/h3-16H,1-2H3/b15-12+
• InChIKey: QKVNVAKERKBFNH-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl benzoate
• IUPAC Traditional name: 5-methoxy-2-[(2E)-3-(4-methylphenyl)prop-2-enoyl]phenyl benzoate

Database IDs

• PubChem SID: 164247482
• PubChem CID: 5734696

CALCULATED PROPERTIES

• Acid pKa: 16.561817
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9075108
• LogD (pH = 7.4): 5.9075108
• Log P: 5.9075108
• Molar Refractivity: 110.1843 cm^3
• Polarizability: 41.77122 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds